PDB objects and parsing

Parsing and printing of PDB files is more complex than that of the other files. There are following components:

• mdk::pdb::Parser parses and prints mdk::pdb::Data objects;

• mdk::pdb::Model represents a full-atomic model as derived from the mdk::pdb::Data, and allows for conversion from/to mdk::Model and mdk::pdb::Data

• mdk::pdb::Data represents a parsed PDB file but in a raw format, i.e. not as a model;

• mdk::pdb::records::Record is a single record in a PDB file, a variant type of many record types (see records for details).

In general, one takes an input stream, recovers mdk::pdb::Data via mdk::pdb::Parser, converts it to a mdk::pdb::Model, then (after potentially modifying it) reduces it to a mdk::Model to pass to a mdk::Simulation. If one wants to print mdk::Model, a mdk::pdb::Data object can be generated from one (via mdk::pdb::Model), which can the written with the parser.

We also provide a framework wherewith one can add custom records to parse, see parsing for details.

• PDB file records
• Raw PDB data
• PDB atomic model
• PDB parsing framework
  • Adding a new record type